methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate

C30H28N2O6 — CID 19124606

About methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate

methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate (PubChem CID 19124606) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate
• PubChem CID: 19124606
• Molecular Formula: C30H28N2O6
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.19
• IUPAC Name: methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccc(C(C)C)cc4)ccc32)cc1
• InChI: InChI=1S/C30H28N2O6/c1-17(2)19-9-11-22(12-10-19)36-18(3)29(33)37-23-13-14-24-26(15-23)38-28(32)25(16-31)27(24)20-5-7-21(8-6-20)30(34)35-4/h5-15,17-18,27H,32H2,1-4H3
• InChIKey: GOUNHMWMYYQSMO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 120.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate?

The IUPAC name of methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate (CID 19124606) is methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate.

What is the SMILES notation for methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate?

The canonical SMILES for methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate is COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccc(C(C)C)cc4)ccc32)cc1.

What is the InChIKey of methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate?

The InChIKey is GOUNHMWMYYQSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-17(2)19-9-11-22(12-10-19)36-18(3)29(33)37-23-13-14-24-26(15-23)38-28(32)25(16-31)27(24)20-5-7-21(8-6-20)30(34)35-4/h5-15,17-18,27H,32H2,1-4H3.

What are the key properties of methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate?

methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate has a molecular weight of 512.56 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate is sourced from PubChem (CID 19124606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).